GENERAL INFO

Title: 000108389
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86030
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 23 N 1 O 2 S 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1377.75357966 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9868 -0.8290 0.4314 3.1295

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.6414 -140.2460 -143.2143 -7.4863 3.9546 4.9028

JOB |

Energies

Energy Value Units
SCF Done: -1377.75366568 Eh
Zero-point correction 0.382722 Eh
Thermal correction to Energy 0.405143 Eh
Thermal correction to Enthalpy 0.406087 Eh
Thermal correction to Gibbs Free Energy 0.332118 Eh
Sum of electronic and zero-point Energies -1377.370944 Eh
Sum of electronic and thermal Energies -1377.348523 Eh
Sum of electronic and thermal Enthalpies -1377.347579 Eh
Sum of electronic and thermal Free Energies -1377.421547 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5742 -1.7488 0.3342 3.1299

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.0769 -137.9409 -142.8371 -2.3629 5.1358 3.8103

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